GENERAL INFO

Title: 000049246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -723.759867430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6089 0.7769 0.0591 0.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8895 -93.1668 -97.0021 -6.6740 -0.3813 -0.4273

JOB |

Energies

Energy Value Units
SCF Done: -723.759866510 Eh
Zero-point correction 0.231846 Eh
Thermal correction to Energy 0.247383 Eh
Thermal correction to Enthalpy 0.248327 Eh
Thermal correction to Gibbs Free Energy 0.187771 Eh
Sum of electronic and zero-point Energies -723.528020 Eh
Sum of electronic and thermal Energies -723.512484 Eh
Sum of electronic and thermal Enthalpies -723.511540 Eh
Sum of electronic and thermal Free Energies -723.572096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6739 0.7181 0.0920 0.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1393 -92.1870 -96.6622 6.8666 0.9655 1.2915

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